| SpectraBase Spectrum ID |
DcmYANe9D1D |
| Name |
PG 18:1_20:3;3O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
846.525829589 u |
| Formula |
C44H79O13P |
| InChI |
InChI=1S/C44H79O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-43(50)54-34-38(35-56-58(52,53)55-33-37(47)32-45)57-44(51)28-24-20-19-22-26-39-40(42(49)31-41(39)48)30-29-36(46)25-21-6-4-2/h12-13,19,22,29-30,36-42,45-49H,3-11,14-18,20-21,23-28,31-35H2,1-2H3,(H,52,53)/b13-12-,22-19-,30-29+ |
| InChIKey |
XLZMYRJURXAAHW-NVZWZELQNA-N |
| Ion Polarity |
N |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M-H]- |
| SMILES |
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCC\C=C/CC1C(O)CC(O)C1\C=C\C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
